jsigmatropic
jsigmatropic is a JavaScript library designed to facilitate sigmatropic rearrangements in organic chemistry. Sigmatropic rearrangements are a class of pericyclic reactions where a sigma bond moves across a conjugated pi system. The library provides tools to represent and manipulate molecular structures and to simulate the electronic movements involved in these reactions. It aims to assist chemists in understanding reaction mechanisms, predicting products, and exploring new synthetic pathways.
The core functionality of jsigmatropic involves representing molecules using a graph-based approach, where atoms are nodes
jsigmatropic is built with JavaScript, making it accessible for integration into web-based applications and cheminformatics platforms.